USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 187 hydrogens (23 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 SER C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ASN C :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 0.105 K(o=0.23,f=-0.68) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc=-0.000742 USER MOD Set 1.3: A 27 TYR OH : rot 61:sc= 0.128 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -137:sc= -0.203 (180deg=0.68) USER MOD Set 2.2: A 14 ASN : amide:sc= -1 K(o=-1.2,f=-4.6!) USER MOD Set 3.1: A 13 TYR OH : rot 17:sc= 1.05 USER MOD Set 3.2: A 21 HYP OD1 : rot 116:sc= 1.93 USER MOD Set 4.1: A 9 SER OG : rot -143:sc= 1.21 USER MOD Set 4.2: A 11 THR OG1 : rot 180:sc= 0.614 USER MOD Set 5.1: A 3 SER OG : rot 42:sc= 0.645 USER MOD Set 5.2: A 6 SER OG : rot -150:sc= 0.58 USER MOD Single : A 1 CYS N :NH3+ -143:sc= 0.0693 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot -29:sc= 1.32 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HYP OD1 : rot 151:sc= 0.29 USER MOD Single : A 12 SER OG : rot 180:sc= -1.4! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.0311 (180deg=-0.296) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 10.503 -2.321 -0.802 1.00 0.00 N ATOM 2 CA CYS A 1 9.053 -2.042 -0.802 1.00 0.00 C ATOM 3 C CYS A 1 8.176 -2.987 0.052 1.00 0.00 C ATOM 4 O CYS A 1 8.485 -4.152 0.288 1.00 0.00 O ATOM 5 CB CYS A 1 8.512 -1.935 -2.239 1.00 0.00 C ATOM 6 SG CYS A 1 8.753 -3.405 -3.313 1.00 0.00 S ATOM 0 H1 CYS A 1 11.029 -1.424 -0.819 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.754 -2.854 0.055 1.00 0.00 H new ATOM 0 H3 CYS A 1 10.749 -2.882 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 1 8.969 -1.079 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.444 -1.721 -2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 1 8.986 -1.079 -2.720 1.00 0.00 H new ATOM 13 N LYS A 2 7.080 -2.406 0.534 1.00 0.00 N ATOM 14 CA LYS A 2 6.055 -3.102 1.329 1.00 0.00 C ATOM 15 C LYS A 2 5.331 -4.200 0.549 1.00 0.00 C ATOM 16 O LYS A 2 4.718 -3.995 -0.498 1.00 0.00 O ATOM 17 CB LYS A 2 5.043 -2.109 1.879 1.00 0.00 C ATOM 18 CG LYS A 2 5.587 -1.408 3.122 1.00 0.00 C ATOM 19 CD LYS A 2 4.557 -0.428 3.663 1.00 0.00 C ATOM 20 CE LYS A 2 5.036 0.080 5.016 1.00 0.00 C ATOM 21 NZ LYS A 2 4.239 1.258 5.393 1.00 0.00 N ATOM 0 H LYS A 2 6.870 -1.419 0.383 1.00 0.00 H new ATOM 0 HA LYS A 2 6.583 -3.588 2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.802 -1.369 1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.116 -2.627 2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.835 -2.145 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.509 -0.880 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.426 0.404 2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.587 -0.915 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.934 -0.701 5.769 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.093 0.340 4.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.865 1.989 5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.755 1.633 4.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.533 0.986 6.107 1.00 0.00 H new ATOM 35 N SER A 3 5.556 -5.397 1.072 1.00 0.00 N ATOM 36 CA SER A 3 4.871 -6.639 0.685 1.00 0.00 C ATOM 37 C SER A 3 3.340 -6.453 0.588 1.00 0.00 C ATOM 38 O SER A 3 2.740 -5.885 1.500 1.00 0.00 O ATOM 39 CB SER A 3 5.204 -7.727 1.715 1.00 0.00 C ATOM 40 OG SER A 3 5.062 -7.199 3.030 1.00 0.00 O ATOM 0 H SER A 3 6.247 -5.544 1.808 1.00 0.00 H new ATOM 0 HA SER A 3 5.221 -6.930 -0.305 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.542 -8.583 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.222 -8.086 1.564 1.00 0.00 H new ATOM 0 HG SER A 3 4.255 -6.644 3.075 1.00 0.00 H new HETATM 46 N HYP A 4 2.739 -6.875 -0.521 1.00 0.00 N HETATM 47 CA HYP A 4 1.286 -6.768 -0.758 1.00 0.00 C HETATM 48 C HYP A 4 0.488 -7.327 0.434 1.00 0.00 C HETATM 49 O HYP A 4 0.723 -8.456 0.868 1.00 0.00 O HETATM 50 CB HYP A 4 1.061 -7.545 -2.051 1.00 0.00 C HETATM 51 CG HYP A 4 2.364 -7.294 -2.813 1.00 0.00 C HETATM 52 CD HYP A 4 3.416 -7.424 -1.721 1.00 0.00 C HETATM 53 OD1 HYP A 4 2.461 -5.971 -3.339 1.00 0.00 O HETATM 0 HD23 HYP A 4 4.319 -6.863 -1.964 1.00 0.00 H new HETATM 0 HD22 HYP A 4 3.715 -8.462 -1.574 1.00 0.00 H new HETATM 0 HG HYP A 4 2.456 -7.973 -3.661 1.00 0.00 H new HETATM 0 HD1 HYP A 4 1.563 -5.626 -3.524 1.00 0.00 H new HETATM 0 HB3 HYP A 4 0.897 -8.606 -1.864 1.00 0.00 H new HETATM 0 HB2 HYP A 4 0.192 -7.180 -2.599 1.00 0.00 H new HETATM 0 HA HYP A 4 0.939 -5.739 -0.853 1.00 0.00 H new ATOM 61 N GLY A 5 -0.379 -6.488 0.986 1.00 0.00 N ATOM 62 CA GLY A 5 -1.045 -6.699 2.290 1.00 0.00 C ATOM 63 C GLY A 5 -0.755 -5.557 3.278 1.00 0.00 C ATOM 64 O GLY A 5 -1.652 -4.829 3.679 1.00 0.00 O ATOM 0 H GLY A 5 -0.654 -5.615 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.121 -6.782 2.138 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.710 -7.643 2.719 1.00 0.00 H new ATOM 68 N SER A 6 0.538 -5.296 3.481 1.00 0.00 N ATOM 69 CA SER A 6 1.072 -4.339 4.473 1.00 0.00 C ATOM 70 C SER A 6 0.448 -2.938 4.371 1.00 0.00 C ATOM 71 O SER A 6 0.274 -2.397 3.280 1.00 0.00 O ATOM 72 CB SER A 6 2.574 -4.200 4.272 1.00 0.00 C ATOM 73 OG SER A 6 3.177 -5.497 4.248 1.00 0.00 O ATOM 0 H SER A 6 1.273 -5.757 2.945 1.00 0.00 H new ATOM 0 HA SER A 6 0.824 -4.741 5.455 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.779 -3.675 3.339 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.005 -3.602 5.075 1.00 0.00 H new ATOM 0 HG SER A 6 4.093 -5.438 4.591 1.00 0.00 H new ATOM 79 N SER A 7 -0.012 -2.466 5.520 1.00 0.00 N ATOM 80 CA SER A 7 -0.588 -1.108 5.654 1.00 0.00 C ATOM 81 C SER A 7 0.330 0.048 5.235 1.00 0.00 C ATOM 82 O SER A 7 1.468 0.204 5.678 1.00 0.00 O ATOM 83 CB SER A 7 -1.117 -0.899 7.071 1.00 0.00 C ATOM 84 OG SER A 7 -2.071 -1.933 7.346 1.00 0.00 O ATOM 0 H SER A 7 -0.003 -2.999 6.390 1.00 0.00 H new ATOM 0 HA SER A 7 -1.405 -1.074 4.934 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.300 -0.933 7.792 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.582 0.083 7.163 1.00 0.00 H new ATOM 0 HG SER A 7 -2.424 -1.820 8.253 1.00 0.00 H new ATOM 90 N CYS A 8 -0.298 0.921 4.464 1.00 0.00 N ATOM 91 CA CYS A 8 0.256 2.100 3.765 1.00 0.00 C ATOM 92 C CYS A 8 -0.795 3.217 3.740 1.00 0.00 C ATOM 93 O CYS A 8 -1.978 2.968 3.930 1.00 0.00 O ATOM 94 CB CYS A 8 0.592 1.678 2.327 1.00 0.00 C ATOM 95 SG CYS A 8 -0.802 0.902 1.423 1.00 0.00 S ATOM 0 H CYS A 8 -1.298 0.826 4.287 1.00 0.00 H new ATOM 0 HA CYS A 8 1.148 2.465 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.926 2.555 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.428 0.979 2.352 1.00 0.00 H new ATOM 100 N SER A 9 -0.362 4.451 3.484 1.00 0.00 N ATOM 101 CA SER A 9 -1.283 5.599 3.359 1.00 0.00 C ATOM 102 C SER A 9 -1.650 5.895 1.894 1.00 0.00 C ATOM 103 O SER A 9 -0.889 5.543 0.985 1.00 0.00 O ATOM 104 CB SER A 9 -0.616 6.825 3.998 1.00 0.00 C ATOM 105 OG SER A 9 -1.336 8.013 3.676 1.00 0.00 O ATOM 0 H SER A 9 0.622 4.690 3.358 1.00 0.00 H new ATOM 0 HA SER A 9 -2.214 5.356 3.871 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.575 6.700 5.080 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.413 6.910 3.647 1.00 0.00 H new ATOM 0 HG SER A 9 -0.706 8.752 3.546 1.00 0.00 H new HETATM 111 N HYP A 10 -2.806 6.543 1.640 1.00 0.00 N HETATM 112 CA HYP A 10 -3.087 7.235 0.362 1.00 0.00 C HETATM 113 C HYP A 10 -1.899 8.102 -0.119 1.00 0.00 C HETATM 114 O HYP A 10 -1.438 7.935 -1.238 1.00 0.00 O HETATM 115 CB HYP A 10 -4.290 8.121 0.673 1.00 0.00 C HETATM 116 CG HYP A 10 -5.083 7.267 1.663 1.00 0.00 C HETATM 117 CD HYP A 10 -4.031 6.479 2.453 1.00 0.00 C HETATM 118 OD1 HYP A 10 -5.960 6.390 0.954 1.00 0.00 O HETATM 0 HD23 HYP A 10 -4.347 5.447 2.608 1.00 0.00 H new HETATM 0 HD22 HYP A 10 -3.872 6.915 3.439 1.00 0.00 H new HETATM 0 HG HYP A 10 -5.706 7.867 2.326 1.00 0.00 H new HETATM 0 HD1 HYP A 10 -6.104 5.576 1.480 1.00 0.00 H new HETATM 0 HB3 HYP A 10 -3.990 9.074 1.109 1.00 0.00 H new HETATM 0 HB2 HYP A 10 -4.869 8.348 -0.222 1.00 0.00 H new HETATM 0 HA HYP A 10 -3.267 6.520 -0.441 1.00 0.00 H new ATOM 126 N THR A 11 -1.224 8.752 0.830 1.00 0.00 N ATOM 127 CA THR A 11 -0.076 9.642 0.554 1.00 0.00 C ATOM 128 C THR A 11 1.268 8.884 0.698 1.00 0.00 C ATOM 129 O THR A 11 2.289 9.448 1.104 1.00 0.00 O ATOM 130 CB THR A 11 -0.088 10.847 1.510 1.00 0.00 C ATOM 131 OG1 THR A 11 0.077 10.393 2.856 1.00 0.00 O ATOM 132 CG2 THR A 11 -1.325 11.728 1.362 1.00 0.00 C ATOM 0 H THR A 11 -1.454 8.681 1.821 1.00 0.00 H new ATOM 0 HA THR A 11 -0.171 9.993 -0.474 1.00 0.00 H new ATOM 0 HB THR A 11 0.752 11.486 1.238 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.071 11.162 3.464 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.267 12.558 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.375 12.118 0.345 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.218 11.139 1.569 1.00 0.00 H new ATOM 140 N SER A 12 1.241 7.574 0.435 1.00 0.00 N ATOM 141 CA SER A 12 2.394 6.664 0.619 1.00 0.00 C ATOM 142 C SER A 12 2.276 5.452 -0.316 1.00 0.00 C ATOM 143 O SER A 12 1.703 4.421 -0.002 1.00 0.00 O ATOM 144 CB SER A 12 2.516 6.156 2.058 1.00 0.00 C ATOM 145 OG SER A 12 2.447 7.239 2.994 1.00 0.00 O ATOM 0 H SER A 12 0.409 7.101 0.083 1.00 0.00 H new ATOM 0 HA SER A 12 3.285 7.245 0.382 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.719 5.442 2.264 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.460 5.624 2.181 1.00 0.00 H new ATOM 0 HG SER A 12 2.526 6.889 3.906 1.00 0.00 H new ATOM 151 N TYR A 13 2.865 5.631 -1.503 1.00 0.00 N ATOM 152 CA TYR A 13 2.904 4.567 -2.526 1.00 0.00 C ATOM 153 C TYR A 13 4.151 3.660 -2.440 1.00 0.00 C ATOM 154 O TYR A 13 4.595 3.075 -3.431 1.00 0.00 O ATOM 155 CB TYR A 13 2.721 5.183 -3.926 1.00 0.00 C ATOM 156 CG TYR A 13 1.277 5.649 -4.152 1.00 0.00 C ATOM 157 CD1 TYR A 13 0.263 4.664 -4.271 1.00 0.00 C ATOM 158 CD2 TYR A 13 0.979 7.025 -4.080 1.00 0.00 C ATOM 159 CE1 TYR A 13 -1.083 5.077 -4.286 1.00 0.00 C ATOM 160 CE2 TYR A 13 -0.365 7.429 -4.105 1.00 0.00 C ATOM 161 CZ TYR A 13 -1.378 6.452 -4.185 1.00 0.00 C ATOM 162 OH TYR A 13 -2.663 6.853 -4.104 1.00 0.00 O ATOM 0 H TYR A 13 3.322 6.499 -1.784 1.00 0.00 H new ATOM 0 HA TYR A 13 2.070 3.895 -2.324 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.400 6.028 -4.044 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.990 4.449 -4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.519 3.618 -4.349 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.771 7.756 -4.007 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.878 4.351 -4.374 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.620 8.478 -4.063 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.229 6.091 -3.861 1.00 0.00 H new ATOM 172 N ASN A 14 4.548 3.382 -1.207 1.00 0.00 N ATOM 173 CA ASN A 14 5.756 2.617 -0.852 1.00 0.00 C ATOM 174 C ASN A 14 5.568 1.074 -0.778 1.00 0.00 C ATOM 175 O ASN A 14 6.259 0.370 -0.056 1.00 0.00 O ATOM 176 CB ASN A 14 6.323 3.185 0.466 1.00 0.00 C ATOM 177 CG ASN A 14 5.368 3.045 1.655 1.00 0.00 C ATOM 178 OD1 ASN A 14 4.241 3.501 1.664 1.00 0.00 O ATOM 179 ND2 ASN A 14 5.864 2.417 2.707 1.00 0.00 N ATOM 0 H ASN A 14 4.024 3.691 -0.388 1.00 0.00 H new ATOM 0 HA ASN A 14 6.465 2.746 -1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.258 2.675 0.699 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.562 4.239 0.325 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.299 2.307 3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.812 2.042 2.677 1.00 0.00 H new ATOM 186 N CYS A 15 4.786 0.586 -1.734 1.00 0.00 N ATOM 187 CA CYS A 15 4.383 -0.828 -1.848 1.00 0.00 C ATOM 188 C CYS A 15 4.911 -1.441 -3.158 1.00 0.00 C ATOM 189 O CYS A 15 5.027 -0.734 -4.158 1.00 0.00 O ATOM 190 CB CYS A 15 2.861 -0.926 -1.926 1.00 0.00 C ATOM 191 SG CYS A 15 1.895 -0.242 -0.537 1.00 0.00 S ATOM 0 H CYS A 15 4.400 1.171 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 15 4.784 -1.351 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.539 -0.424 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.598 -1.978 -2.032 1.00 0.00 H new ATOM 196 N CYS A 16 5.098 -2.751 -3.168 1.00 0.00 N ATOM 197 CA CYS A 16 5.537 -3.490 -4.364 1.00 0.00 C ATOM 198 C CYS A 16 4.467 -3.527 -5.481 1.00 0.00 C ATOM 199 O CYS A 16 4.780 -3.445 -6.659 1.00 0.00 O ATOM 200 CB CYS A 16 6.048 -4.878 -3.962 1.00 0.00 C ATOM 201 SG CYS A 16 7.402 -4.831 -2.727 1.00 0.00 S ATOM 0 H CYS A 16 4.952 -3.343 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 16 6.370 -2.947 -4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.219 -5.458 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.398 -5.399 -4.853 1.00 0.00 H new ATOM 206 N ARG A 17 3.200 -3.691 -5.080 1.00 0.00 N ATOM 207 CA ARG A 17 2.047 -3.200 -5.861 1.00 0.00 C ATOM 208 C ARG A 17 1.292 -2.192 -4.981 1.00 0.00 C ATOM 209 O ARG A 17 0.963 -2.510 -3.840 1.00 0.00 O ATOM 210 CB ARG A 17 1.091 -4.332 -6.272 1.00 0.00 C ATOM 211 CG ARG A 17 1.637 -5.357 -7.256 1.00 0.00 C ATOM 212 CD ARG A 17 0.689 -6.564 -7.368 1.00 0.00 C ATOM 213 NE ARG A 17 -0.697 -6.155 -7.661 1.00 0.00 N ATOM 214 CZ ARG A 17 -1.792 -6.922 -7.576 1.00 0.00 C ATOM 215 NH1 ARG A 17 -1.801 -8.062 -6.881 1.00 0.00 N ATOM 216 NH2 ARG A 17 -2.968 -6.398 -7.892 1.00 0.00 N ATOM 0 H ARG A 17 2.942 -4.163 -4.213 1.00 0.00 H new ATOM 0 HA ARG A 17 2.413 -2.745 -6.781 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.777 -4.858 -5.370 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.198 -3.883 -6.707 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.764 -4.896 -8.236 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.622 -5.691 -6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.043 -7.231 -8.154 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.711 -7.129 -6.436 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.836 -5.189 -7.959 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.958 -8.370 -6.396 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.651 -8.625 -6.835 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.028 -5.426 -8.194 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.812 -6.967 -7.833 1.00 0.00 H new ATOM 230 N SER A 18 1.464 -0.941 -5.395 1.00 0.00 N ATOM 231 CA SER A 18 0.827 0.304 -4.878 1.00 0.00 C ATOM 232 C SER A 18 -0.200 0.192 -3.742 1.00 0.00 C ATOM 233 O SER A 18 -0.969 -0.764 -3.660 1.00 0.00 O ATOM 234 CB SER A 18 0.183 1.060 -6.043 1.00 0.00 C ATOM 235 OG SER A 18 1.231 1.460 -6.930 1.00 0.00 O ATOM 0 H SER A 18 2.102 -0.735 -6.164 1.00 0.00 H new ATOM 0 HA SER A 18 1.663 0.827 -4.414 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.536 0.425 -6.561 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.364 1.930 -5.679 1.00 0.00 H new ATOM 0 HG SER A 18 0.849 1.947 -7.690 1.00 0.00 H new ATOM 241 N CYS A 19 -0.294 1.246 -2.945 1.00 0.00 N ATOM 242 CA CYS A 19 -1.287 1.297 -1.857 1.00 0.00 C ATOM 243 C CYS A 19 -2.706 1.255 -2.453 1.00 0.00 C ATOM 244 O CYS A 19 -2.992 2.001 -3.388 1.00 0.00 O ATOM 245 CB CYS A 19 -1.111 2.588 -1.035 1.00 0.00 C ATOM 246 SG CYS A 19 -1.876 2.441 0.621 1.00 0.00 S ATOM 0 H CYS A 19 0.295 2.075 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.139 0.438 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.049 2.810 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.559 3.425 -1.571 1.00 0.00 H new ATOM 251 N ASN A 20 -3.520 0.320 -1.965 1.00 0.00 N ATOM 252 CA ASN A 20 -4.957 0.271 -2.279 1.00 0.00 C ATOM 253 C ASN A 20 -5.612 1.307 -1.356 1.00 0.00 C ATOM 254 O ASN A 20 -5.902 1.006 -0.198 1.00 0.00 O ATOM 255 CB ASN A 20 -5.568 -1.119 -2.085 1.00 0.00 C ATOM 256 CG ASN A 20 -7.017 -1.172 -2.578 1.00 0.00 C ATOM 257 OD1 ASN A 20 -7.452 -0.429 -3.451 1.00 0.00 O ATOM 258 ND2 ASN A 20 -7.838 -1.973 -1.945 1.00 0.00 N ATOM 0 H ASN A 20 -3.208 -0.425 -1.342 1.00 0.00 H new ATOM 0 HA ASN A 20 -5.125 0.494 -3.333 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.973 -1.857 -2.623 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.532 -1.389 -1.030 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.831 -1.975 -2.180 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.485 -2.594 -1.217 1.00 0.00 H new HETATM 265 N HYP A 21 -5.780 2.526 -1.883 1.00 0.00 N HETATM 266 CA HYP A 21 -6.037 3.729 -1.058 1.00 0.00 C HETATM 267 C HYP A 21 -7.266 3.568 -0.158 1.00 0.00 C HETATM 268 O HYP A 21 -7.164 3.814 1.037 1.00 0.00 O HETATM 269 CB HYP A 21 -6.186 4.883 -2.051 1.00 0.00 C HETATM 270 CG HYP A 21 -5.552 4.361 -3.336 1.00 0.00 C HETATM 271 CD HYP A 21 -5.889 2.873 -3.318 1.00 0.00 C HETATM 272 OD1 HYP A 21 -4.134 4.577 -3.356 1.00 0.00 O HETATM 0 HD23 HYP A 21 -5.195 2.294 -3.927 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -6.890 2.681 -3.705 1.00 0.00 H new HETATM 0 HG HYP A 21 -5.924 4.871 -4.225 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -3.672 3.713 -3.367 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -7.233 5.144 -2.202 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -5.681 5.781 -1.695 1.00 0.00 H new HETATM 0 HA HYP A 21 -5.219 3.912 -0.361 1.00 0.00 H new ATOM 280 N TYR A 22 -8.278 2.869 -0.680 1.00 0.00 N ATOM 281 CA TYR A 22 -9.529 2.550 0.036 1.00 0.00 C ATOM 282 C TYR A 22 -9.289 1.835 1.387 1.00 0.00 C ATOM 283 O TYR A 22 -9.712 2.331 2.423 1.00 0.00 O ATOM 284 CB TYR A 22 -10.410 1.705 -0.903 1.00 0.00 C ATOM 285 CG TYR A 22 -11.771 1.328 -0.301 1.00 0.00 C ATOM 286 CD1 TYR A 22 -12.746 2.324 -0.066 1.00 0.00 C ATOM 287 CD2 TYR A 22 -11.985 -0.022 0.093 1.00 0.00 C ATOM 288 CE1 TYR A 22 -13.948 1.978 0.565 1.00 0.00 C ATOM 289 CE2 TYR A 22 -13.186 -0.369 0.733 1.00 0.00 C ATOM 290 CZ TYR A 22 -14.152 0.630 0.958 1.00 0.00 C ATOM 291 OH TYR A 22 -15.335 0.279 1.546 1.00 0.00 O ATOM 0 H TYR A 22 -8.256 2.499 -1.630 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.033 3.481 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.573 2.257 -1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.874 0.793 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.566 3.344 -0.371 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.232 -0.772 -0.098 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -14.706 2.725 0.749 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.366 -1.386 1.048 1.00 0.00 H new ATOM 0 HH TYR A 22 -15.324 -0.678 1.757 1.00 0.00 H new ATOM 301 N THR A 23 -8.482 0.784 1.355 1.00 0.00 N ATOM 302 CA THR A 23 -8.232 -0.093 2.529 1.00 0.00 C ATOM 303 C THR A 23 -6.924 0.195 3.274 1.00 0.00 C ATOM 304 O THR A 23 -6.559 -0.544 4.192 1.00 0.00 O ATOM 305 CB THR A 23 -8.186 -1.573 2.094 1.00 0.00 C ATOM 306 OG1 THR A 23 -7.104 -1.748 1.174 1.00 0.00 O ATOM 307 CG2 THR A 23 -9.500 -2.074 1.503 1.00 0.00 C ATOM 0 H THR A 23 -7.972 0.500 0.518 1.00 0.00 H new ATOM 0 HA THR A 23 -9.060 0.117 3.207 1.00 0.00 H new ATOM 0 HB THR A 23 -8.025 -2.179 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.064 -2.685 0.891 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.395 -3.121 1.219 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.293 -1.976 2.244 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.752 -1.483 0.622 1.00 0.00 H new ATOM 315 N LYS A 24 -6.144 1.135 2.749 1.00 0.00 N ATOM 316 CA LYS A 24 -4.799 1.503 3.262 1.00 0.00 C ATOM 317 C LYS A 24 -3.854 0.288 3.373 1.00 0.00 C ATOM 318 O LYS A 24 -2.995 0.214 4.242 1.00 0.00 O ATOM 319 CB LYS A 24 -4.917 2.270 4.583 1.00 0.00 C ATOM 320 CG LYS A 24 -5.730 3.556 4.383 1.00 0.00 C ATOM 321 CD LYS A 24 -5.699 4.460 5.615 1.00 0.00 C ATOM 322 CE LYS A 24 -6.628 5.671 5.423 1.00 0.00 C ATOM 323 NZ LYS A 24 -8.036 5.245 5.415 1.00 0.00 N ATOM 0 H LYS A 24 -6.423 1.684 1.935 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.339 2.167 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.396 1.642 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.924 2.515 4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.337 4.102 3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.763 3.298 4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.007 3.895 6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.680 4.802 5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.465 6.392 6.224 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.389 6.175 4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.649 6.070 5.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.264 4.817 4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.192 4.547 6.170 1.00 0.00 H new ATOM 337 N ARG A 25 -3.944 -0.588 2.377 1.00 0.00 N ATOM 338 CA ARG A 25 -3.204 -1.866 2.322 1.00 0.00 C ATOM 339 C ARG A 25 -2.630 -2.046 0.913 1.00 0.00 C ATOM 340 O ARG A 25 -3.311 -1.736 -0.064 1.00 0.00 O ATOM 341 CB ARG A 25 -4.102 -3.064 2.627 1.00 0.00 C ATOM 342 CG ARG A 25 -4.386 -3.268 4.120 1.00 0.00 C ATOM 343 CD ARG A 25 -5.211 -4.541 4.366 1.00 0.00 C ATOM 344 NE ARG A 25 -4.547 -5.737 3.808 1.00 0.00 N ATOM 345 CZ ARG A 25 -5.148 -6.743 3.141 1.00 0.00 C ATOM 346 NH1 ARG A 25 -6.445 -6.715 2.859 1.00 0.00 N ATOM 347 NH2 ARG A 25 -4.434 -7.783 2.725 1.00 0.00 N ATOM 0 H ARG A 25 -4.542 -0.436 1.565 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.417 -1.825 3.075 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.049 -2.938 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.635 -3.965 2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.444 -3.332 4.665 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.923 -2.404 4.511 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.363 -4.675 5.437 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.197 -4.429 3.916 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.538 -5.809 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.013 -5.919 3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.874 -7.490 2.353 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.432 -7.820 2.910 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.888 -8.544 2.220 1.00 0.00 H new ATOM 361 N CYS A 26 -1.375 -2.453 0.835 1.00 0.00 N ATOM 362 CA CYS A 26 -0.678 -2.635 -0.455 1.00 0.00 C ATOM 363 C CYS A 26 -1.378 -3.691 -1.346 1.00 0.00 C ATOM 364 O CYS A 26 -1.615 -4.814 -0.902 1.00 0.00 O ATOM 365 CB CYS A 26 0.768 -3.051 -0.197 1.00 0.00 C ATOM 366 SG CYS A 26 1.786 -1.839 0.713 1.00 0.00 S ATOM 0 H CYS A 26 -0.802 -2.669 1.650 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.705 -1.685 -0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.764 -3.987 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.246 -3.253 -1.156 1.00 0.00 H new ATOM 371 N TYR A 27 -1.643 -3.314 -2.596 1.00 0.00 N ATOM 372 CA TYR A 27 -2.312 -4.164 -3.593 1.00 0.00 C ATOM 373 C TYR A 27 -1.494 -5.447 -3.846 1.00 0.00 C ATOM 374 O TYR A 27 -0.269 -5.458 -3.787 1.00 0.00 O ATOM 375 CB TYR A 27 -2.436 -3.407 -4.923 1.00 0.00 C ATOM 376 CG TYR A 27 -3.642 -2.487 -5.103 1.00 0.00 C ATOM 377 CD1 TYR A 27 -4.941 -3.039 -5.224 1.00 0.00 C ATOM 378 CD2 TYR A 27 -3.373 -1.156 -5.502 1.00 0.00 C ATOM 379 CE1 TYR A 27 -5.973 -2.250 -5.754 1.00 0.00 C ATOM 380 CE2 TYR A 27 -4.406 -0.367 -6.041 1.00 0.00 C ATOM 381 CZ TYR A 27 -5.704 -0.920 -6.153 1.00 0.00 C ATOM 382 OH TYR A 27 -6.727 -0.071 -6.411 1.00 0.00 O ATOM 0 H TYR A 27 -1.396 -2.392 -2.956 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.298 -4.425 -3.209 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.534 -2.809 -5.054 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.451 -4.142 -5.728 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.135 -4.055 -4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.379 -0.748 -5.393 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.968 -2.656 -5.857 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.211 0.645 -6.364 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.267 0.046 -5.602 1.00 0.00 H new HETATM 392 N NH2 A 28 -2.159 -6.548 -4.129 1.00 0.00 N TER 395 NH2 A 28